1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate

C22H20F4IO8S- — CID 172505048

IUPAC1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(Oc3cc(I)ccc31)C1CC3CC2CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C1
InChIInChI=1S/C22H21F4IO8S/c23-20(24,22(25,26)36(30,31)32)3-4-33-18(29)19-8-11-5-12(9-19)21(13(6-11)10-19)34-16-7-14(27)1-2-15(16)17(28)35-21/h1-2,7,11-13H,3-6,8-10H2,(H,30,31,32)/p-1
InChIKeySXBVWXNJTDDDBB-UHFFFAOYSA-M
MW647.36 g/mol
LogP4.07
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172505048) has the molecular formula C22H20F4IO8S- and a molecular weight of 647.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
PubChem CID172505048
Molecular FormulaC22H20F4IO8S-
Molecular Weight647.36 g/mol
Exact Mass646.99
IUPAC Name1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(Oc3cc(I)ccc31)C1CC3CC2CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C1
InChIInChI=1S/C22H21F4IO8S/c23-20(24,22(25,26)36(30,31)32)3-4-33-18(29)19-8-11-5-12(9-19)21(13(6-11)10-19)34-16-7-14(27)1-2-15(16)17(28)35-21/h1-2,7,11-13H,3-6,8-10H2,(H,30,31,32)/p-1
InChIKeySXBVWXNJTDDDBB-UHFFFAOYSA-M
XLogP4.07
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate (CID 172505048) is 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate is O=C1OC2(Oc3cc(I)ccc31)C1CC3CC2CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The InChIKey is SXBVWXNJTDDDBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F4IO8S/c23-20(24,22(25,26)36(30,31)32)3-4-33-18(29)19-8-11-5-12(9-19)21(13(6-11)10-19)34-16-7-14(27)1-2-15(16)17(28)35-21/h1-2,7,11-13H,3-6,8-10H2,(H,30,31,32)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 647.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172505048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).